Molecule

ID:79820

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₃
Molecular Mass
199.24688
Exact Mass
199.12084341
Charge
0
InChI
InChI=1S/C10H17NO3/c1-11(2)6-9(12)7-13-8-10-4-3-5-14-10/h3-5,9,12H,6-8H2,1-2H3
InChIKey
SMBXJZFFUCGIIS-UHFFFAOYSA-N
Canonic Smiles
CN(CC(COCc1ccco1)O)C
Isomeric Smiles
o1c(ccc1)COCC(CN(C)C)O
Calculated Properties
JChem
Acid pKa
14.098436
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.849007
LogD (pH = 7.4)
-1.2111181
Log P
0.29757878
Molar Refractivity
53.9976
Polarizability
21.09021
Polar Surface Area
45.84
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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